Abstract:
Synthesized borophene nanoribbons are the single-atom-thick self-assembly of light weight boron atoms
separated by hexagonal hole arrays. In this current study, van der Waals corrected density functional theory
have been employed to inspect the interaction of Na with both edge hydrogen passivated 𝛽12-borophene
nanoribbon, based upon first-principles calculations. It is found that the six member ring site is favorable
location for Na insertion. Gradual decrease in adsorption energies is observed with increasing Na concentration
owing to the fact that the number of vacant sites on anchoring nanoribbon decreases and metal–metal
electrostatic repulsion increases. The chemical stoichiometry of full sodiated nanoribbon corresponds to
B11H2Na7 with a maximum gravimetric capacity of 1551.65 mAhg−1 without the sacrifice of Na mobility
(diffusion barrier of 0.38 eV). Bader charge investigation reveals that 0.83|𝑒| is transferred from Na atom,
implying high electronic conductivity of B33H6 nanoribbon during the adsorption process. The average insertion
potential is obtained as 0.66 V versus Na/Na+, lying into 0.1–1 V desirable anode potential range. Our study
confirm that 𝛽12-borophene nanoribbon holds a great potential to act as a propitious negative electrode material
for sodium-ion rechargeable batteries based on its structural, electronic and electrochemical properties.
